On 9 August 2013 12:11, Troels Emtekær Linnet <
tlinnet@xxxxxxxxx> wrote:
> Hi Edward.
>
> Thanks for your suggestions.
>
> I was carried away, to try to make some GUI changes.
> Just to see, how it worked.
>
> So, I have thought a little about the design since then.
>
> I was thinking to take advantage of the: .\pipe_control\spectrum.py read()
> function.
>
> I already provides a spin_id in its functions.
>
> And so the functions could be modified to create spins instead of reading
> the
> intensities.
>
> I think the easiest would be to provide another keyword to the read()
> function.
> Something like: return_model = False
>
> If then read() is called with return_model = True
> the checks and reading of intensities are skipped, but the
> spin_ids are returned.
>
> What do you think of this?
>
>
>
>
> Troels Emtekær Linnet
>
>
> 2013/8/3 Edward d'Auvergne <
edward@xxxxxxxxxxxxx>
>>
>> Hi,
>>
>> It might be better to discuss the design a bit before. I've looked at
>> the patches and although half are ok, I think it is a little too
>> specific for relax. By that I mean that this idea can be generalised,
>> as is the design goal for most of relax. So instead of being Sparky
>> specific, everything should be generalised to be a 'peak list'. That
>> way support can be added for NMRPipe series Tab, NMRView, XEasy, Cara,
>> CCPN, etc. later much more easily - i.e. only the user function front
>> and backends need to be modified. That is how the
>> spectrum.read_intensities user function works.
>>
>> For the user function name itself, the best might be
>> spectrum.read_sequence. Though an alternative place might be under
>> sequence.peak_list. The first one might be more logical from the code
>> perspective as the backend will be in pipe_control.spectrum. But I'm
>> not sure for a user which would be easier to find.
>>
>> Anyway, your patches won't take much to modify. However I think
>> patches 0001 to 0005 should be one commit. 0006 would need a little
>> work. I think that *.* should be the default for the file arguments,
>> and then the user can select *.ser, *.xpk, *.list and *.text (for
>> NMRPipe, NMRView, Sparky and XEasy) to be more specific when selecting
>> the file. I think that the molecule should also be left unnamed if
>> the user does not supply a molecule name. They can always use
>>
molecule.name later. It also needs a description and title along the
>> lines of the sequence.read user function, as its front end design and
>> its aim are similar. So the title might be "Read the molecule,
>> residue, and spin sequence from a peak list.". And the short title
>> something like "Sequence reading from peak lists.". What do you
>> think?
>>
>> Patch 0007* has the trailing whitespace removal problem, so it seems
>> like you haven't fully eliminated that issue. In this case that
>> whitespace should be removed, but it should be a separate trivial
>> patch. The code is also in the wrong place, the backend should be in
>> pipe_control.spectrum, and it should be modelled on the read()
>> function (maybe called read_sequence()). The 0008* patch is also
>> quite far off target. This is why it is better to discuss a design
>> idea on the mailing list before implementing it. With discussions,
>> the best solution can be found from the start.
>>
>> Cheers,
>>
>> Edward
>>
>>
>>
>> On 3 August 2013 08:56, Troels E. Linnet
>> <
NO-REPLY.INVALID-ADDRESS@xxxxxxx> wrote:
>> > Follow-up Comment #2, sr #3044 (project relax):
>> >
>> > Initial tries for a SPARKY/NMRPipe seriesTab GUI read of spins.
>> >
>> > If these patches are ok, it would be time to establish system tests, and
>> > I
>> > hope for a little guide in which files these should be written.
>> >
>> > (file #18632)
>> > _______________________________________________________
>> >
>> > Additional Item Attachment:
>> >
>> > File name: sparky1.patch.tar.gz Size:4 KB
>> >
>> >
>> > _______________________________________________________
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